5–Fluorouracil: Computational Studies of Tautomers and NMR Properties

Year 2017, Volume: 1 Issue: 1, 27 - 34, 15.06.2017

Mahmoud Mırzaeı

Abstract

Chemical
computations were performed to investigate stabilities and properties for
tautomers of 5–fluorouracil (5FU). In addition to optimized properties, nuclear
magnetic resonance (NMR) parameters were calculated for all atoms of the stabilized
structures. Di–keto form of 5FU is the most stable structure and keto–enol and
di–enol structural forms are tautomeric structures. According to the results, the
polar and non-polar solvents media and tautomeric forms are both important in
characterizing 5FU structures.

Keywords

5–Fluorouracil; Tautomer; Chemical computations; Density functional theory; Chemical shift

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